Data set GMTKN55_WATER27

Binding energies in (H2O)n, H+(H2O)n and OH-(H2O)n

The data set contains 27 items.


Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.


  1. Bryantsev, V. S.; Diallo, M. S.; van Duin, A. C. T.; Goddard III, W. A. J. Chem. Theory Comput. 2009, 5, 1016-1026.
  2. T. Anacker, J. Friedrich, J. Comput. Chem., 2014, 35, 634-643.



Reference energies

est. CCSD(T)-F12/CBS, new data for H2O20 by Friedrich